(3R)-4-[[5-[(butoxycarbonylamino)methyl]-4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]triazol-1-yl]methyl]-3-[[2-methyl-6-[1-methyl-5-[(2-methylpropoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C44H60N10O10 — CID 138719083

IUPAC(3R)-4-[[5-[(butoxycarbonylamino)methyl]-4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]triazol-1-yl]methyl]-3-[[2-methyl-6-[1-methyl-5-[(2-methylpropoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCCCCOC(=O)NCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C)n2)nnn1CC1CCC(C(=O)O)C[C@H]1Oc1ccc(-c2nnn(C)c2CNC(=O)OCC(C)C)nc1C
InChIInChI=1S/C44H60N10O10/c1-7-8-18-61-43(59)46-22-35-40(33-14-16-36(26(4)47-33)63-31-11-9-10-28(19-31)41(55)56)50-52-54(35)23-30-13-12-29(42(57)58)20-38(30)64-37-17-15-32(48-27(37)5)39-34(53(6)51-49-39)21-45-44(60)62-24-25(2)3/h14-17,25,28-31,38H,7-13,18-24H2,1-6H3,(H,45,60)(H,46,59)(H,55,56)(H,57,58)/t28-,29?,30?,31-,38+/m0/s1
InChIKeyPLSFIVGAQZWNBS-MJESLIMDSA-N
MW889.02 g/mol
LogP6.03
Rot. Bonds19

About (3R)-4-[[5-[(butoxycarbonylamino)methyl]-4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]triazol-1-yl]methyl]-3-[[2-methyl-6-[1-methyl-5-[(2-methylpropoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

(3R)-4-[[5-[(butoxycarbonylamino)methyl]-4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]triazol-1-yl]methyl]-3-[[2-methyl-6-[1-methyl-5-[(2-methylpropoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 138719083) has the molecular formula C44H60N10O10 and a molecular weight of 889.02 g/mol. Its IUPAC name is (3R)-4-[[5-[(butoxycarbonylamino)methyl]-4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]triazol-1-yl]methyl]-3-[[2-methyl-6-[1-methyl-5-[(2-methylpropoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[[5-[(butoxycarbonylamino)methyl]-4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]triazol-1-yl]methyl]-3-[[2-methyl-6-[1-methyl-5-[(2-methylpropoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID138719083
Molecular FormulaC44H60N10O10
Molecular Weight889.02 g/mol
Exact Mass888.45
IUPAC Name(3R)-4-[[5-[(butoxycarbonylamino)methyl]-4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]triazol-1-yl]methyl]-3-[[2-methyl-6-[1-methyl-5-[(2-methylpropoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCCCCOC(=O)NCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C)n2)nnn1CC1CCC(C(=O)O)C[C@H]1Oc1ccc(-c2nnn(C)c2CNC(=O)OCC(C)C)nc1C
InChIInChI=1S/C44H60N10O10/c1-7-8-18-61-43(59)46-22-35-40(33-14-16-36(26(4)47-33)63-31-11-9-10-28(19-31)41(55)56)50-52-54(35)23-30-13-12-29(42(57)58)20-38(30)64-37-17-15-32(48-27(37)5)39-34(53(6)51-49-39)21-45-44(60)62-24-25(2)3/h14-17,25,28-31,38H,7-13,18-24H2,1-6H3,(H,45,60)(H,46,59)(H,55,56)(H,57,58)/t28-,29?,30?,31-,38+/m0/s1
InChIKeyPLSFIVGAQZWNBS-MJESLIMDSA-N
XLogP6.03
TPSA256.92 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.02
LogP ≤ 56.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R)-4-[[5-[(butoxycarbonylamino)methyl]-4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]triazol-1-yl]methyl]-3-[[2-methyl-6-[1-methyl-5-[(2-methylpropoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[5-[(butoxycarbonylamino)methyl]-4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]triazol-1-yl]methyl]-3-[[2-methyl-6-[1-methyl-5-[(2-methylpropoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of (3R)-4-[[5-[(butoxycarbonylamino)methyl]-4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]triazol-1-yl]methyl]-3-[[2-methyl-6-[1-methyl-5-[(2-methylpropoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 138719083) is (3R)-4-[[5-[(butoxycarbonylamino)methyl]-4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]triazol-1-yl]methyl]-3-[[2-methyl-6-[1-methyl-5-[(2-methylpropoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (3R)-4-[[5-[(butoxycarbonylamino)methyl]-4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]triazol-1-yl]methyl]-3-[[2-methyl-6-[1-methyl-5-[(2-methylpropoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for (3R)-4-[[5-[(butoxycarbonylamino)methyl]-4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]triazol-1-yl]methyl]-3-[[2-methyl-6-[1-methyl-5-[(2-methylpropoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is CCCCOC(=O)NCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C)n2)nnn1CC1CCC(C(=O)O)C[C@H]1Oc1ccc(-c2nnn(C)c2CNC(=O)OCC(C)C)nc1C.
What is the InChIKey of (3R)-4-[[5-[(butoxycarbonylamino)methyl]-4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]triazol-1-yl]methyl]-3-[[2-methyl-6-[1-methyl-5-[(2-methylpropoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is PLSFIVGAQZWNBS-MJESLIMDSA-N. The full InChI is InChI=1S/C44H60N10O10/c1-7-8-18-61-43(59)46-22-35-40(33-14-16-36(26(4)47-33)63-31-11-9-10-28(19-31)41(55)56)50-52-54(35)23-30-13-12-29(42(57)58)20-38(30)64-37-17-15-32(48-27(37)5)39-34(53(6)51-49-39)21-45-44(60)62-24-25(2)3/h14-17,25,28-31,38H,7-13,18-24H2,1-6H3,(H,45,60)(H,46,59)(H,55,56)(H,57,58)/t28-,29?,30?,31-,38+/m0/s1.
What are the key properties of (3R)-4-[[5-[(butoxycarbonylamino)methyl]-4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]triazol-1-yl]methyl]-3-[[2-methyl-6-[1-methyl-5-[(2-methylpropoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
(3R)-4-[[5-[(butoxycarbonylamino)methyl]-4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]triazol-1-yl]methyl]-3-[[2-methyl-6-[1-methyl-5-[(2-methylpropoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 889.02 g/mol, XLogP of 6.03, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[5-[(butoxycarbonylamino)methyl]-4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]triazol-1-yl]methyl]-3-[[2-methyl-6-[1-methyl-5-[(2-methylpropoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138719083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).